3,6-Bis(diethylamino)-9-(2,4-dicarboxyphenyl)xanthylium
Basic information
- CAS
775223-53-5- Standard SMILES
CCN(CC)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1- InChIKey
NZRQKXUQAXJACC-UHFFFAOYSA-O- Molecular formula
- C29H31N2O5+
- Average molar mass
- 487.6 g/mol
- Monoisotopic mass
- 487.22329709
Names & identifiers
- Preferred name
- 3,6-Bis(diethylamino)-9-(2,4-dicarboxyphenyl)xanthylium
- IUPAC
- [9-(2,4-dicarboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
Names & synonyms
775223-53-5SCHEMBL162533803,6-Bis(diethylamino)-9-(2,4-dicarboxyphenyl)xanthyliumDTXSID708608109-(2,4-Dicarboxyphenyl)-3,6-bis(diethylamino)xanthylium9-(2,4-Dicarboxyphenyl)-3,6-bis(diethylamino)xanthen-10-ium
Database identifiers
- CAS
775223-53-5- PubChem CID
- 37719
- DTXSID
DTXSID70860810- Nikkaji
- J1.624.410D、J2.895.277E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 90.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 1
- Complexity
- 936
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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